N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide

C17H14N4O4 — CID 99994856

IUPACN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
SMILESCc1ccc(-c2noc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C17H14N4O4/c1-11-2-4-12(5-3-11)16-19-15(25-20-16)10-18-17(22)13-6-8-14(9-7-13)21(23)24/h2-9H,10H2,1H3,(H,18,22)
InChIKeySBFIHWKXFNHRFG-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.88
Rot. Bonds5

About N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide

N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide (PubChem CID 99994856) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
PubChem CID99994856
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
SMILESCc1ccc(-c2noc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1
InChIInChI=1S/C17H14N4O4/c1-11-2-4-12(5-3-11)16-19-15(25-20-16)10-18-17(22)13-6-8-14(9-7-13)21(23)24/h2-9H,10H2,1H3,(H,18,22)
InChIKeySBFIHWKXFNHRFG-UHFFFAOYSA-N
XLogP2.88
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-nitrobenzamide
CID 8836781
3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 83279994
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
CID 8894701
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-nitrophenyl)acetamide
CID 8836810
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methylprop-2-enoxy)benzamide
CID 18524898
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 91635012
3-(4-methylphenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 974907
4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-propylbenzamide
CID 91635629
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-nitrophenyl)propanamide
CID 3748253
N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 171136454
N-butan-2-yl-4-methyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 83288442

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide?
The IUPAC name of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide (CID 99994856) is N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide.
What is the SMILES notation for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide?
The canonical SMILES for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide is Cc1ccc(-c2noc(CNC(=O)c3ccc([N+](=O)[O-])cc3)n2)cc1.
What is the InChIKey of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide?
The InChIKey is SBFIHWKXFNHRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-11-2-4-12(5-3-11)16-19-15(25-20-16)10-18-17(22)13-6-8-14(9-7-13)21(23)24/h2-9H,10H2,1H3,(H,18,22).
What are the key properties of N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide?
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide has a molecular weight of 338.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 99994856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).